N-(2,3-dihydro-1H-inden-2-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 703643
• 分子式: C21H16FN3OS
• 平均质量: 377.4346432
• 单一同位素质量: 377.09981137
• SMILES: n12c(C(=O)NC3Cc4c(C3)cccc4)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H16FN3OS/c22-16-7-5-13(6-8-16)18-11-25-19(12-27-21(25)24-18)20(26)23-17-9-14-3-1-2-4-15(14)10-17/h1-8,11-12,17H,9-10H2,(H,23,26)
• InChIKey: LORLSKGNDDPDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.121474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0744987
• LogD (pH = 7.4): 4.076115
• Log P: 4.0761356
• 摩尔折射率: 114.693 cm^3
• 极化性: 39.799347 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.03
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3